1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

C28H31N3O5S2 — CID 4833946

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 4833946) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
• PubChem CID: 4833946
• Molecular Formula: C28H31N3O5S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.17
• IUPAC Name: 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
• SMILES: Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
• InChI: InChI=1S/C28H31N3O5S2/c1-15-8-11-20(28(5,6)7)14-22(15)38(34,35)31-21-12-9-19(10-13-21)27(33)36-17(3)24-29-25(32)23-16(2)18(4)37-26(23)30-24/h8-14,17,31H,1-7H3,(H,29,30,32)
• InChIKey: ZDQPNBPRQLSENG-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (CID 4833946) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.

What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

The InChIKey is ZDQPNBPRQLSENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-15-8-11-20(28(5,6)7)14-22(15)38(34,35)31-21-12-9-19(10-13-21)27(33)36-17(3)24-29-25(32)23-16(2)18(4)37-26(23)30-24/h8-14,17,31H,1-7H3,(H,29,30,32).

What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 553.71 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4833946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).